MMsINC Database Search


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MMsINC code: MMs03384134

Type: Neutral
Formula: C₁₁H₂₁N

SMILES:

N1CCC=CC1CCCCCC

InChI:

InChI=1/C11H21N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6,9,11-12H,2-5,7-8,10H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.69739 kcal/mol

Physical Properties
Molecular Weight: 167.296 g/mol	logS: -2.48392	SlogP: 2.8749	Reactive groups: 0

Topological Properties
Globularity: 0.04708	Sterimol/B1: 3.00578	Sterimol/B2: 3.07462	Sterimol/B3: 3.38155
Sterimol/B4: 4.39148	Sterimol/L: 14.9408

Surface and Volume Properties
Accessible surface: 430.845	Positive charged surface: 345.511	Negative charged surface: 85.3338	Volume: 203.625
Hydrophobic surface: 362.102	Hydrophilic surface: 68.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03384135
PUBCHEM-ZINC05782962